GENERAL INFO

Title: 000044131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 1 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1723.94956103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5453 0.7208 -0.3659 3.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2963 -142.6333 -150.7512 13.1982 10.6131 -0.1409

JOB |

Energies

Energy Value Units
SCF Done: -1723.94951575 Eh
Zero-point correction 0.362938 Eh
Thermal correction to Energy 0.385746 Eh
Thermal correction to Enthalpy 0.386690 Eh
Thermal correction to Gibbs Free Energy 0.309308 Eh
Sum of electronic and zero-point Energies -1723.586578 Eh
Sum of electronic and thermal Energies -1723.563770 Eh
Sum of electronic and thermal Enthalpies -1723.562826 Eh
Sum of electronic and thermal Free Energies -1723.640208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5462 -0.7376 0.3171 3.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2262 -142.4430 -149.9959 -13.7966 -8.9561 -0.3077

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